ACCESSION: MSBNK-BAFG-CSL2311109647
RECORD_TITLE: N,N`-bis(2-methoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: N,N`-bis(2-methoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₂₂N₂O₆
CH$EXACT_MASS: 326.1478
CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC
CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19)
CH$LINK: CAS 145098-57-3
CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 327.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4j-7900000000-74daa507ea86ebeffd5b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  45.0462 3.4 112
  59.0587 30.3 999
  65.0455 0.5 16
  77.0433 5.9 194
  77.0645 1.7 56
  78.0422 1 32
  79.0586 1 32
  92.0529 5.9 194
  94.0696 1 32
  98.986 0.7 23
  104.0511 7 230
  106.0658 2.8 92
  107.0725 0.6 19
  119.0608 1.1 36
  119.071 0.4 13
  120.0459 6.3 207
  121.0778 2.3 75
  131.0608 0.4 13
  132.0464 12.4 408
  132.0695 0.6 19
  134.0482 1.8 59
  147.0566 20.1 662
  149.0725 1 32
  160.0533 0.6 19
  175.0517 5 164
  219.0778 0.9 29
//